Boletinin H

Details

• Internal ID: 5f531fdb-0c18-4c24-ba80-1d8b6c6666db
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Acyclic diterpenoids
• IUPAC Name: (2E,6E,10E,14E)-16-[(E)-3-carboxyprop-2-enoyl]oxy-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraenoic acid
• InChI: InChI=1S/C24H34O6/c1-18(8-5-9-19(2)12-7-13-21(4)24(28)29)10-6-11-20(3)16-17-30-23(27)15-14-22(25)26/h9-10,13-16H,5-8,11-12,17H2,1-4H3,(H,25,26)(H,28,29)/b15-14+,18-10+,19-9+,20-16+,21-13+
• InChI Key: ZGKBVLVSZSECNY-PAUNICHOSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₄O₆
• Molecular Weight: 418.50 g/mol
• Exact Mass: 418.23553880 g/mol
• Topological Polar Surface Area (TPSA): 101.00 Ų
• XlogP: 5.60
• Atomic LogP (AlogP): 5.38
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 14

Synonyms

• CHEMBL470869

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9234	92.34%
Caco-2	-	0.6385	63.85%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.7835	78.35%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9181	91.81%
OATP1B3 inhibitior	+	0.9293	92.93%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.9358	93.58%
P-glycoprotein inhibitior	+	0.7615	76.15%
P-glycoprotein substrate	-	0.9257	92.57%
CYP3A4 substrate	+	0.5159	51.59%
CYP2C9 substrate	+	0.6101	61.01%
CYP2D6 substrate	-	0.9108	91.08%
CYP3A4 inhibition	-	0.8064	80.64%
CYP2C9 inhibition	-	0.8133	81.33%
CYP2C19 inhibition	-	0.8866	88.66%
CYP2D6 inhibition	-	0.8689	86.89%
CYP1A2 inhibition	-	0.7499	74.99%
CYP2C8 inhibition	-	0.8019	80.19%
CYP inhibitory promiscuity	-	0.8329	83.29%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7123	71.23%
Carcinogenicity (trinary)	Non-required	0.7016	70.16%
Eye corrosion	-	0.8637	86.37%
Eye irritation	-	0.8809	88.09%
Skin irritation	-	0.5755	57.55%
Skin corrosion	-	0.9905	99.05%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3837	38.37%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	-	0.5625	56.25%
skin sensitisation	-	0.6678	66.78%
Respiratory toxicity	-	0.8000	80.00%
Reproductive toxicity	-	0.8701	87.01%
Mitochondrial toxicity	-	0.7250	72.50%
Nephrotoxicity	-	0.6121	61.21%
Acute Oral Toxicity (c)	III	0.6550	65.50%
Estrogen receptor binding	+	0.6539	65.39%
Androgen receptor binding	-	0.4932	49.32%
Thyroid receptor binding	+	0.5925	59.25%
Glucocorticoid receptor binding	+	0.7131	71.31%
Aromatase binding	+	0.6856	68.56%
PPAR gamma	+	0.6902	69.02%
Honey bee toxicity	-	0.8749	87.49%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5855	58.55%
Fish aquatic toxicity	+	0.9950	99.50%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.09%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.30%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.21%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.08%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	83.04%	94.73%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.97%	96.95%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	81.73%	92.08%
CHEMBL340	P08684	Cytochrome P450 3A4	80.63%	91.19%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.10%	96.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11475609
• LOTUS: LTS0067377
• wikiData: Q77624824